4-[4-methanimidoyl-3-(oxan-2-ylamino)-5-sulfanylphenyl]phenol

C18H20N2O2S — CID 137474354

IUPAC4-[4-methanimidoyl-3-(oxan-2-ylamino)-5-sulfanylphenyl]phenol
SMILES[H]/N=C/c1c(S)cc(-c2ccc(O)cc2)cc1NC1CCCCO1
InChIInChI=1S/C18H20N2O2S/c19-11-15-16(20-18-3-1-2-8-22-18)9-13(10-17(15)23)12-4-6-14(21)7-5-12/h4-7,9-11,18-21,23H,1-3,8H2/b19-11+
InChIKeyZVDLREVPKUZAEA-YBFXNURJSA-N
MW328.44 g/mol
LogP4.28
Rot. Bonds4

About 4-[4-methanimidoyl-3-(oxan-2-ylamino)-5-sulfanylphenyl]phenol

4-[4-methanimidoyl-3-(oxan-2-ylamino)-5-sulfanylphenyl]phenol (PubChem CID 137474354) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 4-[4-methanimidoyl-3-(oxan-2-ylamino)-5-sulfanylphenyl]phenol.

Molecular Properties

Compound Name4-[4-methanimidoyl-3-(oxan-2-ylamino)-5-sulfanylphenyl]phenol
PubChem CID137474354
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name4-[4-methanimidoyl-3-(oxan-2-ylamino)-5-sulfanylphenyl]phenol
SMILES[H]/N=C/c1c(S)cc(-c2ccc(O)cc2)cc1NC1CCCCO1
InChIInChI=1S/C18H20N2O2S/c19-11-15-16(20-18-3-1-2-8-22-18)9-13(10-17(15)23)12-4-6-14(21)7-5-12/h4-7,9-11,18-21,23H,1-3,8H2/b19-11+
InChIKeyZVDLREVPKUZAEA-YBFXNURJSA-N
XLogP4.28
TPSA65.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methanimidoyl-3-(oxan-2-ylamino)-5-sulfanylphenyl]phenol?
The IUPAC name of 4-[4-methanimidoyl-3-(oxan-2-ylamino)-5-sulfanylphenyl]phenol (CID 137474354) is 4-[4-methanimidoyl-3-(oxan-2-ylamino)-5-sulfanylphenyl]phenol.
What is the SMILES notation for 4-[4-methanimidoyl-3-(oxan-2-ylamino)-5-sulfanylphenyl]phenol?
The canonical SMILES for 4-[4-methanimidoyl-3-(oxan-2-ylamino)-5-sulfanylphenyl]phenol is [H]/N=C/c1c(S)cc(-c2ccc(O)cc2)cc1NC1CCCCO1.
What is the InChIKey of 4-[4-methanimidoyl-3-(oxan-2-ylamino)-5-sulfanylphenyl]phenol?
The InChIKey is ZVDLREVPKUZAEA-YBFXNURJSA-N. The full InChI is InChI=1S/C18H20N2O2S/c19-11-15-16(20-18-3-1-2-8-22-18)9-13(10-17(15)23)12-4-6-14(21)7-5-12/h4-7,9-11,18-21,23H,1-3,8H2/b19-11+.
What are the key properties of 4-[4-methanimidoyl-3-(oxan-2-ylamino)-5-sulfanylphenyl]phenol?
4-[4-methanimidoyl-3-(oxan-2-ylamino)-5-sulfanylphenyl]phenol has a molecular weight of 328.44 g/mol, XLogP of 4.28, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methanimidoyl-3-(oxan-2-ylamino)-5-sulfanylphenyl]phenol is sourced from PubChem (CID 137474354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).